1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide

C24H20FN3O2 — CID 155346158

IUPAC1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C/c1cccc(-c2nn(-c3cccc(F)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H20FN3O2/c1-16(2)27(30)15-17-7-5-8-18(13-17)23-21-11-3-4-12-22(21)24(29)28(26-23)20-10-6-9-19(25)14-20/h3-16H,1-2H3/b27-15-
InChIKeyUNISHCPEJOCHRW-DICXZTSXSA-N
MW401.44 g/mol
LogP4.53
Rot. Bonds4

About 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide

1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide (PubChem CID 155346158) has the molecular formula C24H20FN3O2 and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide.

Molecular Properties

Compound Name1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
PubChem CID155346158
Molecular FormulaC24H20FN3O2
Molecular Weight401.44 g/mol
Exact Mass401.15
IUPAC Name1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C/c1cccc(-c2nn(-c3cccc(F)c3)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H20FN3O2/c1-16(2)27(30)15-17-7-5-8-18(13-17)23-21-11-3-4-12-22(21)24(29)28(26-23)20-10-6-9-19(25)14-20/h3-16H,1-2H3/b27-15-
InChIKeyUNISHCPEJOCHRW-DICXZTSXSA-N
XLogP4.53
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
CID 155346249
1-[3-fluoro-4-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
CID 155346125
2-(2,6-difluorophenyl)-4-[3-(methyliminomethyl)phenyl]phthalazin-1-one;hydrate
CID 155346089
methyl 3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]benzoate
CID 155346228
2-(4-fluorophenyl)-4-pyridin-3-ylphthalazin-1-one
CID 22079223
2-(3-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 53082951
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N-hydroxybenzamide
CID 155346362
3-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]-N'-hydroxybenzenecarboximidamide
CID 155346138
2-[3-(butylamino)phenyl]-4-phenylphthalazin-1-one
CID 69160223
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-(4-methylphenyl)phthalazin-1-one
CID 50928266
N-tert-butyl-1-[5-[3-(4-fluorophenyl)-4-oxophthalazin-1-yl]thiophen-2-yl]methanimine oxide
CID 164828835
2-(4-bromophenyl)-4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]phthalazin-1-one
CID 50928371

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
The IUPAC name of 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide (CID 155346158) is 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide.
What is the SMILES notation for 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
The canonical SMILES for 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide is CC(C)/[N+]([O-])=C/c1cccc(-c2nn(-c3cccc(F)c3)c(=O)c3ccccc23)c1.
What is the InChIKey of 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
The InChIKey is UNISHCPEJOCHRW-DICXZTSXSA-N. The full InChI is InChI=1S/C24H20FN3O2/c1-16(2)27(30)15-17-7-5-8-18(13-17)23-21-11-3-4-12-22(21)24(29)28(26-23)20-10-6-9-19(25)14-20/h3-16H,1-2H3/b27-15-.
What are the key properties of 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide has a molecular weight of 401.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-fluorophenyl)-4-oxophthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide is sourced from PubChem (CID 155346158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).